DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide

This paper presents a DFT quantum chemical investigation of the molecular conformation, NMR chemical shifts and vibrational transitions of N-(2-methylphenyl)methanesulfonamide and N-(3-methylphenyl)methanesulfonamide (C 8H 11NO 2S) employing B3LYP exchange correlation. The vibrational wavenumbers we...

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Bibliographic Details
Published in:Journal of molecular structure 2010-04, Vol.968 (1), p.108-114
Main Authors: Karabacak, Mehmet, Cinar, Mehmet, Kurt, Mustafa
Format: Article
Language:English
Subjects:
Correlation
DFT
Energy distribution
Infrared
Mathematical analysis
Molecular conformation
Molecular structure
N-(2-Methylphenyl)methanesulfonamide
N-(3-Methylphenyl)methanesulfonamide
Nuclear magnetic resonance
Quantum chemistry
Quantum mechanics
Raman and NMR spectra
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Summary:This paper presents a DFT quantum chemical investigation of the molecular conformation, NMR chemical shifts and vibrational transitions of N-(2-methylphenyl)methanesulfonamide and N-(3-methylphenyl)methanesulfonamide (C 8H 11NO 2S) employing B3LYP exchange correlation. The vibrational wavenumbers were calculated and the complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The 1H and 13C NMR chemical shifts of the compounds were calculated in CDCl 3 and DMSO using the GIAO method. Finally, calculations were compared with experimental values.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2010.01.033